EPSRC National Crystallography Service

Data Collection Summary kccd1 (dellboy)

Summary report for Directory: diska/03src0073

Report generated Feb 06, 2003; 13:53:31

Unit cell

15566 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack
p1
a (Angstrom) 10.0233 +/- 0.0004
b (Angstrom) 10.8756 +/- 0.0005
c (Angstrom) 15.3957 +/- 0.0007
alpha (°) 79.211 +/- 0.002
beta (°) 77.130 +/- 0.002
gamma (°) 69.255 +/- 0.002
Volume (A**3) 1519.21 +/- 0.12
Mosaicity (°) 0.544 +/- 0.002

Data collection

Summary

Total number of images collected 224
Total exposure time 110.2 minutes
Data collection exposure time 108.8 minutes
Data collection wall-clock time 128.6 minutes

Experimental Conditions

Wavelength 0.71073 A
Crystal to detector distance 30.00 mm

Scans

Type Name # images Total
Rotation
Per frame
Rotation
Exposure
per frame
Used in
scaling
data collection s01f 181 362.0° phi 2.000° 30 seconds Yes
data collection s02f 18  36.0° omega 2.000° 30 seconds Yes
data collection s03f 17  34.0° omega 2.000° 30 seconds Yes
Phi/Chi i01f - i08f 8

10 seconds

Scalepack Scaling

Deleted observations

Rejected   17
Zero sigma or profile test    2
Overload or incomplete profile  614
Sigma cutoff    9
High resolution limit  223

Final Data Set

Scale factor 10.00
Number of 'full' reflections  15248
Number of 'partial' reflections   9781
Total number of integrated reflections  23355
Total number of unique reflections   6815
Data completeness   99.5%
Resolution range 7.00-0.77 A
Theta range 2.91°-27.48°
Average Intensity    34.5
Average Sigma(I)     1.7
Overall R-merge (linear)   0.129

Crystal Information

Collection Temperature   120 K
Crystal Size  0.35 x 0.14 x 0.12 
Crystal Colour  colourless
Crystal Shape  blade
 
 
 

SORTAV Absorption correction

Max Transmission Factor
1.10999
Min Transmission Factor
0.78834

N.B. The scaling summary is redundant as outliers are treated during the absorption correction using SORTAV. The quoted data completeness is for the stated resolution ranges, and the Overall R-merge is that before the absorption correction. The SORTAV transmission factors are based on a crude approximation and the expected formula (not always correct!). For more information visit the service web site at: http://www.soton.ac.uk/~xservice/